Ab initio Study on the Molecular Geometry,Electronic Structure and Thermodynamic Properties of Benzotrifuroxan(BTF)

The molecular geometries and electronic structures of two isomers of benzotrifuroxan (BTF) have been studied using ab initio molecular orbital method at the HF/6-31G* level. The calculated results show that the hexanitroso isomer has much higher energy than the tetracyclic form and is unstable. Infrared frequencies have been calculated for the stable tetracyclic structure and scaled by 0.89. The scaled frequencies agree well with the available experimental results, and have been used to derive the standard thermodynamic functions, heat capacity(Cp°), entropy(S°) and enthalpy(H°-H298°).